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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">Dear all,</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0 elementToProof ContentPasted1"><br>
</span></div>
<div class="elementToProof" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0 elementToProof ContentPasted1">I had a question about running blue moon calculations with Quantum
Espresso.<br class="ContentPasted1">
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</span></div>
<div class="elementToProof" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0 elementToProof ContentPasted2">To get the free energy profile along a reaction coordinate, we
can run several constrained MD calculations and use the blue moon ensemble averages to get free energy gradients. These gradients can then be integrated to get the free energy profile. This methodology is described in the paper "<i>Giovanni Ciccotti & Mauro
Ferrario (2004) Blue Moon Approach to Rare </i></span><i style="font-size: 12pt; font-variant-ligatures: inherit; font-variant-caps: inherit; font-weight: inherit;">Events, Molecular Simulation, 30:11-12, 787-793</i><span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">"
(</span><a href="https://doi.org/10.1080/0892702042000270214" title="https://doi.org/10.1080/0892702042000270214" id="LPlnk812885" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">doi</a><span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">)</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0 elementToProof"><br>
</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0 elementToProof">To calculate these averages, we need some quantities in the output file, such
as the metric tensor z, and the Lagrange multiplier ë, for each time step. In the case of VASP, these can be obtained by specifying an additional input tag.</span></div>
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<br>
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<div class="ContentPasted0">The QE docs are not clear on whether these quantities are printed in the output, and I couldn't find any discussion on this in the forums either.</div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0 elementToProof">I would really appreciate if someone could point me in the right direction to
compute blue <span style="background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted3">
moon ensemble averages with the QE code</span>.<br>
</span></div>
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Thanks and regards,</div>
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Payal Chaudhary</div>
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<strong>Payal Chaudhary</strong></p>
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Graduate Research Asst</p>
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University of Nebraska–Lincoln</p>
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Chemical & Biomolecular Engineering</p>
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212 Othmer Hall, Lincoln, NE 68588</p>
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